Molecule card · MolClass #46510

857098

857098: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 857098Mitochondrial Fusion · compound_name
MolClass ID: 46510
InChIKey: PZTJYJXWFDTCAH-UHFFFAOYSA-N
Canonical SMILES: Nc1nc(cn1(N))c2ccc(cc2Cl)Cl
Standard InChI: InChI=1S/C9H8Cl2N4/c10-5-1-2-6(7(11)3-5)8-4-15(13)9(12)14-8/h1-4H,13H2,(H2,12,14)
Stored Murcko scaffold: n1c[nH]cc1-c2ccccc2

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

106232-36-4#4246
111380-08-6#4493
14953-63-0#8346
24828349#39529
24825739#44407
24812901#44643
17401620#46923

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 69.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 243.093 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.508; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 857098